material

Sr2CuC(NO)2

ID:

mp-1021672

DOI:

10.17188/1354958

Warnings: [?]
  1. Volume change > 20.0%

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.524 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.174 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.29 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
SrCO3 + SrO + Cu + SrCN2 + SrN6
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 235.6
Cu (mp-30) <1 0 0> <0 0 1> 117.8
KCl (mp-23193) <1 1 0> <1 0 1> 173.3
GaAs (mp-2534) <1 0 0> <0 0 1> 132.5
TeO2 (mp-2125) <1 0 0> <1 0 0> 282.5
Ge (mp-32) <1 0 0> <0 0 1> 132.5
YVO4 (mp-19133) <1 1 1> <1 0 0> 251.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 282.5
MgO (mp-1265) <1 1 0> <1 0 0> 282.5
Ge (mp-32) <1 1 0> <1 0 0> 94.2
LiF (mp-1138) <1 1 0> <1 0 0> 94.2
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 94.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 132.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 279.8
DyScO3 (mp-31120) <0 0 1> <1 1 1> 93.5
AlN (mp-661) <0 0 1> <0 0 1> 162.0
TeO2 (mp-2125) <1 0 1> <0 0 1> 309.2
GaAs (mp-2534) <1 1 0> <1 0 0> 94.2
LiF (mp-1138) <1 0 0> <0 0 1> 132.5
C (mp-48) <1 0 1> <1 1 1> 140.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 132.5
ZnSe (mp-1190) <1 1 1> <1 0 0> 345.2
ZnSe (mp-1190) <1 1 0> <1 0 0> 94.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 147.3
CdWO4 (mp-19387) <0 0 1> <1 0 1> 277.3
CdTe (mp-406) <1 1 0> <0 0 1> 309.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 251.1
Ga2O3 (mp-886) <1 0 0> <0 0 1> 235.6
SiC (mp-8062) <1 1 0> <1 0 1> 242.7
InSb (mp-20012) <1 1 0> <0 0 1> 309.2
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 176.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 220.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 125.5
Te2Mo (mp-602) <1 0 1> <1 0 1> 277.3
Si (mp-149) <1 1 0> <1 0 0> 125.5
DyScO3 (mp-31120) <1 1 1> <0 0 1> 279.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 73.6
Te2W (mp-22693) <1 0 0> <0 0 1> 294.5
TbScO3 (mp-31119) <0 0 1> <1 1 1> 93.5
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 44.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 294.5
DyScO3 (mp-31120) <0 1 1> <0 0 1> 265.1
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 282.5
TiO2 (mp-390) <1 1 0> <0 0 1> 265.1
KCl (mp-23193) <1 0 0> <1 0 1> 242.7
Al2O3 (mp-1143) <1 0 0> <0 0 1> 250.3
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 140.3
SiC (mp-7631) <1 0 1> <0 0 1> 235.6
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 187.1
TbScO3 (mp-31119) <1 0 1> <0 0 1> 220.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 52 28 0 0 0
52 174 28 0 0 0
28 28 126 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.8 -1 0 0 0
-1.8 6.4 -1 0 0 0
-1 -1 8.4 0 0 0
0 0 0 347 0 0
0 0 0 0 347 0
0 0 0 0 0 23.1
Shear Modulus GV
34 GPa
Bulk Modulus KV
77 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
73 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
20.74
Poisson's Ratio
0.37

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2CuHgO4 (mp-6562) 0.4603 0.021 4
Ba2CuC(NO)2 (mp-1021669) 0.2435 0.131 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Cu_pv C N O
Final Energy/Atom
-6.6568 eV
Corrected Energy
-54.6590 eV
-54.6590 eV = -53.2544 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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  • MP user submission

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)